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49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 -3.823 7.0767 5.6052 -4.058 -2.1139 -3.4202 -3.2767 3.6916 0.9035 -0.8618 -3.1947 2.8961 2.9663 5.7662 1.6273 1.6947 5.9245 5.023 7.2467 8.0278 -0.4664 -1.4145 -1.3068 -2.7449 -2.1871 -2.5351 -0.0228 -2.5892 -2.8421 -3.1286 -4.4788 -3.9431 -5.8299 -4.2122 2.6555 3.4756 3.55 2.7202 5.2772 1.0005 1.8833 1.9525 1.1099 6.0095 5.1458 7.1004 7.7396 8.8005 8.498 0.6709 -0.1505 0.4411 -3.3655 -1.7265 -3.7445 -4.5511 -3.2138 -4.8749 -6.5685 -5.7752 -6.1825 -4.9264 -3.2926 -4.6138 1.5597 -0.9686 0.1998 4.2521 5.0066 -5.2909 -3.4264 0.3041 -0.1229 -1.6711 -1.0104 0.9753 0.0574 -0.6856 0.1823 -0.7487 0.2171 -0.0225 0.8949 -0.2019 -0.3935 0.6303 2.0437 0.246 -1.8984 2.6673 2.7766 -3.3211 4.0518 -3.9835 5.6015 -6.046 5.5884 -7.463 1.9726 1.1116 -0.4997 1.0337 -1.6344 0.7635 -0.7589 -1.7731 -0.8052 -0.3945 0.9634 1.7372 1.2684 0.1859 -0.8709 2.236 3.7537 2.9387 -3.3641 -3.9013 6.1077 6.1248 -6.0545 -5.5866 5.0668 5.0502 6.6061 -7.4696 -7.9297 -8.0696 -0.4111 0.0276 -1.6558 0.578 -0.3966 -0.0234 1.327 -0.3455 -0.4307 -0.7112 -0.7237 -1.3703 0.9021 0.526 -1.6752 0.6376 1.7347 -0.5912 1.466 0.7783 -0.5255 -0.4308 -0.2395 -0.5386 -0.7979 -0.2092 -0.0874 -1.0043 -0.0388 0.2478 0.8052 1.0742 1.488 0.6142 -0.9871 -2.2889 1.6339 1.3355 0.7694 -2.362 -2.1778 0.341 1.5636 2.6412 1.9021 0.7796 2.3673 0.1089 1.507 0.5606 0.387 -1.0646 -1.7769 -1.3521 1.4412 -0.1543 1.8919 1.4224 0.8703 2.44 1.677 -0.2158 0.2459 1.4306 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0395F73800000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 81.2889 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.922 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18411138017864172105 10290309 65 17760365496228905981 10411042 1 18121497131292303887 11062273 23 18272381874925886419 11136131 41 17832146018527815705 11763715 3 17973745836634822588 12107183 9 17905315235979935802 12988421 55 18048026381455735965 13009979 54 18187927356209859702 13140716 1 18267306628605824685 13955234 65 17402905419112731945 14068700 675 18042680800734358206 14844126 61 18338793519726404715 15324884 4 17559700393795698876 16114785 44 18341896239114401155 16758388 162 17832721428572676067 16992752 21 18192439778132819686 18393751 57 18121784928735421337 21033648 29 18197506125196572636 21130935 74 18335968828523629370 21814621 53 18059282194538883698 22311459 1 18411136931253127541 249999 5 17475239003485931297 25242607 90 17979914144397616714 32027 91 17470444496928758491 3383291 50 18410014300080420545 3418910 222 18120089739983443700 3504750 166 18042384869577990282 3627633 1 18338230595895773331 4073 2 18410852141242444954 4144715 1 18342175566771150096 5219985 13 18124313800909753045 563151 97 18050550856280116197 6058803 2 18042703847729459364 6376802 137 18044091495506111226 6691757 9 18337384946441279573 6697151 62 17835781368915616679 6698420 124 17986113998513520040 6700243 42 17911559589704212118 77188 2 17978511172033596807 9896288 288 18411696599841706098 9981440 41 18192718830521355793 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 648.41 16.26 9.8 1.35 37.93 9.85 -0.07 -2.51 -6.61 -32.73 -4.59 0.87 -0.08 -0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1361.346 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 367.9 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 2 36 44 24 31 48 46 43 27 15 41 34 30 26 47 40 19 29 35 25 38 22 33 45 32 8 12 10 3 37 18 21 28 39 13 17 4 42 11 16 5 7 6 9 23 1 20 14 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 -0.08 10 -0.62 11 -0.57 12 0.3 13 0.3 14 0.34 15 0.37 16 0.37 18 0.57 2 -0.56 20 0.28 21 0.41 23 -0.18 24 0.3 25 0.48 26 -0.05 27 0.18 28 0.2 29 0.81 3 -0.57 30 0.66 31 0.28 32 0.28 4 -0.43 5 -0.57 6 -0.43 7 -0.57 8 -0.66 9 -0.84 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 11 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 7 acceptor 1 9 cation 3 10 11 25 cation 5 1 22 23 24 26 rings 5 2 14 17 19 20 rings 6 10 11 21 22 24 25 rings 6 8 9 12 13 15 16 rings 34 1 0 1 0 0 0 0 1 7